1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide

C21H23N7O2 — CID 149398991

IUPAC1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(C(N)=O)nn2C)ncc1C
InChIInChI=1S/C21H23N7O2/c1-5-15(29)9-14-8-12(2)6-7-16(14)24-20-13(3)11-23-21(26-20)25-18-10-17(19(22)30)27-28(18)4/h5-8,10-11H,1,9H2,2-4H3,(H2,22,30)(H2,23,24,25,26)
InChIKeyYOZXLHAIFUMNGH-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.71
Rot. Bonds8

About 1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide

1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide (PubChem CID 149398991) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide
PubChem CID149398991
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(C(N)=O)nn2C)ncc1C
InChIInChI=1S/C21H23N7O2/c1-5-15(29)9-14-8-12(2)6-7-16(14)24-20-13(3)11-23-21(26-20)25-18-10-17(19(22)30)27-28(18)4/h5-8,10-11H,1,9H2,2-4H3,(H2,22,30)(H2,23,24,25,26)
InChIKeyYOZXLHAIFUMNGH-UHFFFAOYSA-N
XLogP2.71
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-methyl-2-[[5-methyl-2-(oxetan-3-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147891165
1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 159875675
3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 158185750
1-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 158159147
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 167699496
1-[5-[(2R)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 152952905
N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90333548
1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147927899
1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 159903404
1-[5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 159223516
N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90333838
1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147826130

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide (CID 149398991) is 1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide is C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(C(N)=O)nn2C)ncc1C.
What is the InChIKey of 1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide?
The InChIKey is YOZXLHAIFUMNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-5-15(29)9-14-8-12(2)6-7-16(14)24-20-13(3)11-23-21(26-20)25-18-10-17(19(22)30)27-28(18)4/h5-8,10-11H,1,9H2,2-4H3,(H2,22,30)(H2,23,24,25,26).
What are the key properties of 1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide?
1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 149398991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).